Information card for entry 7160768

Structure parameters

• Chemical name: 5,6-dimethoxyphenanthrene-3-carbonitrile
• Formula: C17 H13 N O2
• Calculated formula: C17 H13 N O2
• Title of publication: Donor acceptor phenanthrenes and benzoquinolines: synthesis by C-H activation and their photophysical properties.
• Authors of publication: Khandare, Sopan Pralhad; Mandal, Arnab; Patra, Abhijit; Bates, Roderick W.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 41
• Pages of publication: 9424 - 9429
• a: 17.1619 ± 0.0013 Å
• b: 4.1957 ± 0.0003 Å
• c: 17.1569 ± 0.0012 Å
• α: 90°
• β: 90.993 ± 0.005°
• γ: 90°
• Cell volume: 1235.22 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1944
• Weighted residual factors for all reflections included in the refinement: 0.2124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No